7,18-di(quinolin-8-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

C42H20N4O4 — CID 89296380

IUPAC7,18-di(quinolin-8-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
SMILESO=C1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C(=O)N1c1cccc2cccnc12)c64)C(=O)N(c1cccc2cccnc12)C5=O
InChIInChI=1S/C42H20N4O4/c47-39-27-15-11-23-25-13-17-29-36-30(42(50)46(41(29)49)32-10-2-6-22-8-4-20-44-38(22)32)18-14-26(34(25)36)24-12-16-28(35(27)33(23)24)40(48)45(39)31-9-1-5-21-7-3-19-43-37(21)31/h1-20H
InChIKeyYRMOWVGISBUQAH-UHFFFAOYSA-N
MW644.65 g/mol
LogP8.43
Rot. Bonds2

About 7,18-di(quinolin-8-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

7,18-di(quinolin-8-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (PubChem CID 89296380) has the molecular formula C42H20N4O4 and a molecular weight of 644.65 g/mol. Its IUPAC name is 7,18-di(quinolin-8-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.

Molecular Properties

Compound Name7,18-di(quinolin-8-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
PubChem CID89296380
Molecular FormulaC42H20N4O4
Molecular Weight644.65 g/mol
Exact Mass644.15
IUPAC Name7,18-di(quinolin-8-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
SMILESO=C1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C(=O)N1c1cccc2cccnc12)c64)C(=O)N(c1cccc2cccnc12)C5=O
InChIInChI=1S/C42H20N4O4/c47-39-27-15-11-23-25-13-17-29-36-30(42(50)46(41(29)49)32-10-2-6-22-8-4-20-44-38(22)32)18-14-26(34(25)36)24-12-16-28(35(27)33(23)24)40(48)45(39)31-9-1-5-21-7-3-19-43-37(21)31/h1-20H
InChIKeyYRMOWVGISBUQAH-UHFFFAOYSA-N
XLogP8.43
TPSA100.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.65
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 7,18-di(quinolin-8-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,18-di(quinolin-8-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The IUPAC name of 7,18-di(quinolin-8-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (CID 89296380) is 7,18-di(quinolin-8-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.
What is the SMILES notation for 7,18-di(quinolin-8-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The canonical SMILES for 7,18-di(quinolin-8-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is O=C1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C(=O)N1c1cccc2cccnc12)c64)C(=O)N(c1cccc2cccnc12)C5=O.
What is the InChIKey of 7,18-di(quinolin-8-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The InChIKey is YRMOWVGISBUQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H20N4O4/c47-39-27-15-11-23-25-13-17-29-36-30(42(50)46(41(29)49)32-10-2-6-22-8-4-20-44-38(22)32)18-14-26(34(25)36)24-12-16-28(35(27)33(23)24)40(48)45(39)31-9-1-5-21-7-3-19-43-37(21)31/h1-20H.
What are the key properties of 7,18-di(quinolin-8-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
7,18-di(quinolin-8-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone has a molecular weight of 644.65 g/mol, XLogP of 8.43, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-di(quinolin-8-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 89296380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).